USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -171:sc= -0.198 (180deg=-0.474) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0362 X(o=-0.036,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc=-0.00272 X(o=-0.0027,f=-0.0027) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.01 K(o=-3,f=-0.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.592 X(o=-0.59,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -143:sc= -0.333 (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -21.591 -20.253 5.937 1.00 0.00 N ATOM 2 CA ASP A 1 -20.603 -20.746 4.993 1.00 0.00 C ATOM 3 C ASP A 1 -19.906 -19.559 4.324 1.00 0.00 C ATOM 4 O ASP A 1 -18.850 -19.718 3.714 1.00 0.00 O ATOM 5 CB ASP A 1 -21.260 -21.587 3.897 1.00 0.00 C ATOM 6 CG ASP A 1 -21.326 -23.088 4.184 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.505 -23.871 3.682 1.00 0.00 O ATOM 8 OD2 ASP A 1 -22.281 -23.451 4.971 1.00 0.00 O ATOM 0 H1 ASP A 1 -21.958 -21.046 6.502 1.00 0.00 H new ATOM 0 H2 ASP A 1 -21.150 -19.554 6.568 1.00 0.00 H new ATOM 0 H3 ASP A 1 -22.374 -19.806 5.418 1.00 0.00 H new ATOM 0 HA ASP A 1 -19.890 -21.362 5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -22.273 -21.219 3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -20.713 -21.434 2.966 1.00 0.00 H new ATOM 14 N ALA A 2 -20.526 -18.396 4.462 1.00 0.00 N ATOM 15 CA ALA A 2 -19.979 -17.183 3.879 1.00 0.00 C ATOM 16 C ALA A 2 -18.751 -16.745 4.681 1.00 0.00 C ATOM 17 O ALA A 2 -17.903 -16.015 4.173 1.00 0.00 O ATOM 18 CB ALA A 2 -21.063 -16.103 3.836 1.00 0.00 C ATOM 0 H ALA A 2 -21.402 -18.268 4.969 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.656 -17.362 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.653 -15.193 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.900 -16.451 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.410 -15.895 4.848 1.00 0.00 H new ATOM 24 N ASP A 3 -18.697 -17.212 5.919 1.00 0.00 N ATOM 25 CA ASP A 3 -17.587 -16.878 6.796 1.00 0.00 C ATOM 26 C ASP A 3 -16.271 -17.245 6.108 1.00 0.00 C ATOM 27 O ASP A 3 -15.213 -16.731 6.469 1.00 0.00 O ATOM 28 CB ASP A 3 -17.668 -17.659 8.109 1.00 0.00 C ATOM 29 CG ASP A 3 -17.127 -16.921 9.335 1.00 0.00 C ATOM 30 OD1 ASP A 3 -16.212 -17.405 10.019 1.00 0.00 O ATOM 31 OD2 ASP A 3 -17.691 -15.788 9.582 1.00 0.00 O ATOM 0 H ASP A 3 -19.403 -17.819 6.336 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.635 -15.810 7.008 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.709 -17.924 8.293 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.117 -18.593 7.993 1.00 0.00 H new ATOM 37 N SER A 4 -16.379 -18.132 5.129 1.00 0.00 N ATOM 38 CA SER A 4 -15.211 -18.573 4.388 1.00 0.00 C ATOM 39 C SER A 4 -14.751 -17.471 3.431 1.00 0.00 C ATOM 40 O SER A 4 -13.592 -17.447 3.016 1.00 0.00 O ATOM 41 CB SER A 4 -15.503 -19.861 3.614 1.00 0.00 C ATOM 42 OG SER A 4 -14.374 -20.302 2.865 1.00 0.00 O ATOM 0 H SER A 4 -17.258 -18.557 4.833 1.00 0.00 H new ATOM 0 HA SER A 4 -14.413 -18.783 5.101 1.00 0.00 H new ATOM 0 HB2 SER A 4 -15.803 -20.643 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.343 -19.696 2.940 1.00 0.00 H new ATOM 0 HG SER A 4 -14.601 -21.127 2.387 1.00 0.00 H new ATOM 48 N SER A 5 -15.682 -16.587 3.107 1.00 0.00 N ATOM 49 CA SER A 5 -15.387 -15.487 2.205 1.00 0.00 C ATOM 50 C SER A 5 -14.557 -14.425 2.930 1.00 0.00 C ATOM 51 O SER A 5 -13.894 -13.609 2.292 1.00 0.00 O ATOM 52 CB SER A 5 -16.673 -14.868 1.652 1.00 0.00 C ATOM 53 OG SER A 5 -16.431 -14.089 0.483 1.00 0.00 O ATOM 0 H SER A 5 -16.641 -16.610 3.453 1.00 0.00 H new ATOM 0 HA SER A 5 -14.813 -15.878 1.365 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.385 -15.660 1.419 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.132 -14.241 2.417 1.00 0.00 H new ATOM 0 HG SER A 5 -17.276 -13.713 0.160 1.00 0.00 H new ATOM 59 N ILE A 6 -14.620 -14.472 4.252 1.00 0.00 N ATOM 60 CA ILE A 6 -13.882 -13.524 5.071 1.00 0.00 C ATOM 61 C ILE A 6 -12.401 -13.574 4.691 1.00 0.00 C ATOM 62 O ILE A 6 -11.664 -12.617 4.924 1.00 0.00 O ATOM 63 CB ILE A 6 -14.144 -13.781 6.556 1.00 0.00 C ATOM 64 CG1 ILE A 6 -13.909 -12.515 7.381 1.00 0.00 C ATOM 65 CG2 ILE A 6 -13.312 -14.961 7.065 1.00 0.00 C ATOM 66 CD1 ILE A 6 -15.233 -11.841 7.744 1.00 0.00 C ATOM 0 H ILE A 6 -15.170 -15.151 4.777 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.227 -12.508 4.881 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.193 -14.053 6.675 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.364 -12.766 8.291 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.286 -11.820 6.817 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.518 -15.122 8.123 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.573 -15.859 6.504 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.252 -14.744 6.930 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.036 -10.944 8.330 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.765 -11.569 6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.843 -12.529 8.328 1.00 0.00 H new ATOM 78 N GLU A 7 -12.009 -14.699 4.112 1.00 0.00 N ATOM 79 CA GLU A 7 -10.629 -14.886 3.696 1.00 0.00 C ATOM 80 C GLU A 7 -10.338 -14.068 2.437 1.00 0.00 C ATOM 81 O GLU A 7 -9.186 -13.738 2.159 1.00 0.00 O ATOM 82 CB GLU A 7 -10.320 -16.368 3.472 1.00 0.00 C ATOM 83 CG GLU A 7 -10.884 -16.848 2.133 1.00 0.00 C ATOM 84 CD GLU A 7 -9.758 -17.192 1.156 1.00 0.00 C ATOM 85 OE1 GLU A 7 -8.635 -17.496 1.585 1.00 0.00 O ATOM 86 OE2 GLU A 7 -10.083 -17.137 -0.092 1.00 0.00 O ATOM 0 H GLU A 7 -12.623 -15.491 3.921 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.978 -14.530 4.494 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.242 -16.526 3.494 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.746 -16.959 4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.513 -17.724 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.519 -16.074 1.703 1.00 0.00 H new ATOM 94 N LYS A 8 -11.402 -13.763 1.709 1.00 0.00 N ATOM 95 CA LYS A 8 -11.275 -12.990 0.485 1.00 0.00 C ATOM 96 C LYS A 8 -10.948 -11.537 0.837 1.00 0.00 C ATOM 97 O LYS A 8 -10.391 -10.807 0.018 1.00 0.00 O ATOM 98 CB LYS A 8 -12.527 -13.146 -0.379 1.00 0.00 C ATOM 99 CG LYS A 8 -12.342 -12.470 -1.740 1.00 0.00 C ATOM 100 CD LYS A 8 -13.683 -11.993 -2.303 1.00 0.00 C ATOM 101 CE LYS A 8 -13.760 -12.231 -3.812 1.00 0.00 C ATOM 102 NZ LYS A 8 -14.930 -13.073 -4.145 1.00 0.00 N ATOM 0 H LYS A 8 -12.356 -14.037 1.943 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.450 -13.366 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.745 -14.204 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.384 -12.710 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.664 -11.623 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.879 -13.168 -2.437 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.498 -12.519 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.813 -10.932 -2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.831 -11.276 -4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.846 -12.715 -4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.967 -13.225 -5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.846 -13.990 -3.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.800 -12.597 -3.834 1.00 0.00 H new ATOM 115 N GLN A 9 -11.307 -11.162 2.056 1.00 0.00 N ATOM 116 CA GLN A 9 -11.058 -9.809 2.526 1.00 0.00 C ATOM 117 C GLN A 9 -9.569 -9.475 2.418 1.00 0.00 C ATOM 118 O GLN A 9 -9.193 -8.305 2.370 1.00 0.00 O ATOM 119 CB GLN A 9 -11.558 -9.627 3.960 1.00 0.00 C ATOM 120 CG GLN A 9 -12.210 -8.255 4.143 1.00 0.00 C ATOM 121 CD GLN A 9 -13.729 -8.344 3.988 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.311 -7.854 3.035 1.00 0.00 O ATOM 123 NE2 GLN A 9 -14.337 -8.994 4.976 1.00 0.00 N ATOM 0 H GLN A 9 -11.768 -11.771 2.732 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.612 -9.117 1.892 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.277 -10.410 4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.726 -9.734 4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.964 -7.860 5.129 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -11.807 -7.556 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.790 -9.380 5.745 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.351 -9.106 4.965 1.00 0.00 H new ATOM 132 N VAL A 10 -8.760 -10.524 2.383 1.00 0.00 N ATOM 133 CA VAL A 10 -7.321 -10.358 2.281 1.00 0.00 C ATOM 134 C VAL A 10 -6.985 -9.649 0.967 1.00 0.00 C ATOM 135 O VAL A 10 -5.943 -9.007 0.852 1.00 0.00 O ATOM 136 CB VAL A 10 -6.625 -11.713 2.424 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.148 -11.614 2.039 1.00 0.00 C ATOM 138 CG2 VAL A 10 -6.788 -12.266 3.842 1.00 0.00 C ATOM 0 H VAL A 10 -9.075 -11.493 2.424 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.951 -9.731 3.093 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.103 -12.410 1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.677 -12.591 2.150 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.063 -11.285 1.003 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.650 -10.895 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.284 -13.230 3.917 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.348 -11.570 4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.848 -12.392 4.064 1.00 0.00 H new ATOM 148 N ALA A 11 -7.889 -9.790 0.009 1.00 0.00 N ATOM 149 CA ALA A 11 -7.702 -9.172 -1.293 1.00 0.00 C ATOM 150 C ALA A 11 -7.969 -7.669 -1.181 1.00 0.00 C ATOM 151 O ALA A 11 -7.464 -6.884 -1.984 1.00 0.00 O ATOM 152 CB ALA A 11 -8.614 -9.851 -2.317 1.00 0.00 C ATOM 0 H ALA A 11 -8.753 -10.323 0.108 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.675 -9.301 -1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.473 -9.387 -3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.366 -10.910 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.654 -9.740 -2.009 1.00 0.00 H new ATOM 158 N LEU A 12 -8.761 -7.313 -0.181 1.00 0.00 N ATOM 159 CA LEU A 12 -9.101 -5.918 0.045 1.00 0.00 C ATOM 160 C LEU A 12 -7.899 -5.199 0.662 1.00 0.00 C ATOM 161 O LEU A 12 -7.773 -3.981 0.544 1.00 0.00 O ATOM 162 CB LEU A 12 -10.378 -5.806 0.878 1.00 0.00 C ATOM 163 CG LEU A 12 -11.061 -4.438 0.879 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.584 -4.584 0.894 1.00 0.00 C ATOM 165 CD2 LEU A 12 -10.557 -3.573 2.037 1.00 0.00 C ATOM 0 H LEU A 12 -9.178 -7.966 0.482 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.320 -5.421 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.091 -6.546 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.141 -6.072 1.908 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.796 -3.925 -0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.044 -3.596 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.906 -5.134 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.889 -5.127 1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.059 -2.606 2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.771 -4.071 2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.481 -3.426 1.940 1.00 0.00 H new ATOM 177 N LEU A 13 -7.047 -5.983 1.307 1.00 0.00 N ATOM 178 CA LEU A 13 -5.860 -5.437 1.943 1.00 0.00 C ATOM 179 C LEU A 13 -4.832 -5.077 0.868 1.00 0.00 C ATOM 180 O LEU A 13 -4.028 -4.165 1.055 1.00 0.00 O ATOM 181 CB LEU A 13 -5.329 -6.401 3.004 1.00 0.00 C ATOM 182 CG LEU A 13 -4.505 -5.773 4.130 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.106 -5.396 3.641 1.00 0.00 C ATOM 184 CD2 LEU A 13 -5.239 -4.578 4.745 1.00 0.00 C ATOM 0 H LEU A 13 -7.155 -6.993 1.403 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.101 -4.517 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.176 -6.923 3.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.716 -7.153 2.508 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.381 -6.516 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.541 -4.952 4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.591 -6.289 3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.187 -4.678 2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.632 -4.150 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.414 -3.824 3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.194 -4.908 5.153 1.00 0.00 H new ATOM 196 N LYS A 14 -4.892 -5.812 -0.232 1.00 0.00 N ATOM 197 CA LYS A 14 -3.976 -5.581 -1.336 1.00 0.00 C ATOM 198 C LYS A 14 -4.398 -4.319 -2.089 1.00 0.00 C ATOM 199 O LYS A 14 -3.619 -3.763 -2.863 1.00 0.00 O ATOM 200 CB LYS A 14 -3.882 -6.825 -2.223 1.00 0.00 C ATOM 201 CG LYS A 14 -4.895 -6.757 -3.369 1.00 0.00 C ATOM 202 CD LYS A 14 -5.421 -8.151 -3.718 1.00 0.00 C ATOM 203 CE LYS A 14 -5.337 -8.407 -5.224 1.00 0.00 C ATOM 204 NZ LYS A 14 -4.153 -9.237 -5.543 1.00 0.00 N ATOM 0 H LYS A 14 -5.560 -6.568 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.967 -5.406 -0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.874 -6.912 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.063 -7.718 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.726 -6.111 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.428 -6.310 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.843 -8.906 -3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.455 -8.247 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.243 -8.909 -5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.278 -7.458 -5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.111 -9.402 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.290 -8.744 -5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.225 -10.149 -5.049 1.00 0.00 H new ATOM 217 N ALA A 15 -5.630 -3.902 -1.836 1.00 0.00 N ATOM 218 CA ALA A 15 -6.165 -2.714 -2.481 1.00 0.00 C ATOM 219 C ALA A 15 -5.550 -1.469 -1.838 1.00 0.00 C ATOM 220 O ALA A 15 -5.333 -0.462 -2.509 1.00 0.00 O ATOM 221 CB ALA A 15 -7.691 -2.726 -2.385 1.00 0.00 C ATOM 0 H ALA A 15 -6.273 -4.365 -1.194 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.904 -2.701 -3.539 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.093 -1.836 -2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.080 -3.615 -2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.990 -2.736 -1.337 1.00 0.00 H new ATOM 227 N LEU A 16 -5.285 -1.580 -0.544 1.00 0.00 N ATOM 228 CA LEU A 16 -4.699 -0.476 0.197 1.00 0.00 C ATOM 229 C LEU A 16 -3.214 -0.362 -0.155 1.00 0.00 C ATOM 230 O LEU A 16 -2.593 0.674 0.080 1.00 0.00 O ATOM 231 CB LEU A 16 -4.966 -0.633 1.695 1.00 0.00 C ATOM 232 CG LEU A 16 -3.730 -0.754 2.588 1.00 0.00 C ATOM 233 CD1 LEU A 16 -4.069 -0.426 4.043 1.00 0.00 C ATOM 234 CD2 LEU A 16 -3.085 -2.136 2.447 1.00 0.00 C ATOM 0 H LEU A 16 -5.465 -2.417 0.010 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.168 0.465 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.550 0.224 2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.584 -1.518 1.843 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.996 -0.020 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.172 -0.520 4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.447 0.594 4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.829 -1.118 4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.208 -2.196 3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.802 -2.904 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.784 -2.293 1.411 1.00 0.00 H new ATOM 246 N TYR A 17 -2.687 -1.443 -0.712 1.00 0.00 N ATOM 247 CA TYR A 17 -1.286 -1.478 -1.097 1.00 0.00 C ATOM 248 C TYR A 17 -1.048 -0.667 -2.373 1.00 0.00 C ATOM 249 O TYR A 17 0.075 -0.243 -2.643 1.00 0.00 O ATOM 250 CB TYR A 17 -0.962 -2.947 -1.374 1.00 0.00 C ATOM 251 CG TYR A 17 0.316 -3.442 -0.692 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.548 -3.013 -1.142 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.236 -4.315 0.373 1.00 0.00 C ATOM 254 CE1 TYR A 17 2.750 -3.478 -0.500 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.438 -4.780 1.015 1.00 0.00 C ATOM 256 CZ TYR A 17 2.636 -4.339 0.547 1.00 0.00 C ATOM 257 OH TYR A 17 3.772 -4.778 1.153 1.00 0.00 O ATOM 0 H TYR A 17 -3.205 -2.300 -0.906 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.661 -1.052 -0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.799 -3.562 -1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.866 -3.091 -2.450 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.611 -2.329 -1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.728 -4.650 0.725 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.721 -3.150 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.389 -5.464 1.850 1.00 0.00 H new ATOM 0 HH TYR A 17 3.538 -5.386 1.885 1.00 0.00 H new ATOM 267 N GLY A 18 -2.123 -0.476 -3.123 1.00 0.00 N ATOM 268 CA GLY A 18 -2.045 0.278 -4.364 1.00 0.00 C ATOM 269 C GLY A 18 -1.848 1.770 -4.088 1.00 0.00 C ATOM 270 O GLY A 18 -1.442 2.519 -4.974 1.00 0.00 O ATOM 0 H GLY A 18 -3.052 -0.830 -2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.219 -0.096 -4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.957 0.129 -4.942 1.00 0.00 H new ATOM 274 N HIS A 19 -2.145 2.156 -2.856 1.00 0.00 N ATOM 275 CA HIS A 19 -2.006 3.544 -2.452 1.00 0.00 C ATOM 276 C HIS A 19 -0.523 3.919 -2.406 1.00 0.00 C ATOM 277 O HIS A 19 -0.174 5.095 -2.491 1.00 0.00 O ATOM 278 CB HIS A 19 -2.723 3.799 -1.125 1.00 0.00 C ATOM 279 CG HIS A 19 -2.542 5.198 -0.588 1.00 0.00 C ATOM 280 ND1 HIS A 19 -3.373 6.249 -0.937 1.00 0.00 N ATOM 281 CD2 HIS A 19 -1.617 5.710 0.276 1.00 0.00 C ATOM 282 CE1 HIS A 19 -2.958 7.338 -0.306 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.870 7.001 0.445 1.00 0.00 N ATOM 0 H HIS A 19 -2.482 1.531 -2.124 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.486 4.190 -3.187 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.788 3.606 -1.256 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.359 3.087 -0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.815 5.157 0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.403 8.320 -0.374 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.338 7.637 1.039 1.00 0.00 H new ATOM 291 N GLY A 20 0.309 2.896 -2.274 1.00 0.00 N ATOM 292 CA GLY A 20 1.746 3.104 -2.215 1.00 0.00 C ATOM 293 C GLY A 20 2.302 3.471 -3.593 1.00 0.00 C ATOM 294 O GLY A 20 3.415 3.985 -3.699 1.00 0.00 O ATOM 0 H GLY A 20 0.016 1.921 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.974 3.898 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.234 2.200 -1.851 1.00 0.00 H new ATOM 298 N GLN A 21 1.503 3.194 -4.612 1.00 0.00 N ATOM 299 CA GLN A 21 1.902 3.489 -5.978 1.00 0.00 C ATOM 300 C GLN A 21 1.718 4.979 -6.274 1.00 0.00 C ATOM 301 O GLN A 21 2.358 5.520 -7.175 1.00 0.00 O ATOM 302 CB GLN A 21 1.121 2.631 -6.975 1.00 0.00 C ATOM 303 CG GLN A 21 1.709 2.754 -8.382 1.00 0.00 C ATOM 304 CD GLN A 21 0.616 2.624 -9.446 1.00 0.00 C ATOM 305 OE1 GLN A 21 -0.328 1.862 -9.314 1.00 0.00 O ATOM 306 NE2 GLN A 21 0.795 3.410 -10.504 1.00 0.00 N ATOM 0 H GLN A 21 0.581 2.768 -4.520 1.00 0.00 H new ATOM 0 HA GLN A 21 2.958 3.244 -6.089 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.142 1.588 -6.658 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.076 2.940 -6.985 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.212 3.715 -8.487 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.463 1.982 -8.534 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.608 4.025 -10.551 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.120 3.398 -11.268 1.00 0.00 H new ATOM 315 N ILE A 22 0.840 5.599 -5.501 1.00 0.00 N ATOM 316 CA ILE A 22 0.562 7.016 -5.670 1.00 0.00 C ATOM 317 C ILE A 22 1.595 7.829 -4.888 1.00 0.00 C ATOM 318 O ILE A 22 1.471 9.047 -4.770 1.00 0.00 O ATOM 319 CB ILE A 22 -0.886 7.328 -5.287 1.00 0.00 C ATOM 320 CG1 ILE A 22 -1.866 6.578 -6.190 1.00 0.00 C ATOM 321 CG2 ILE A 22 -1.141 8.837 -5.292 1.00 0.00 C ATOM 322 CD1 ILE A 22 -3.122 6.169 -5.418 1.00 0.00 C ATOM 0 H ILE A 22 0.311 5.147 -4.755 1.00 0.00 H new ATOM 0 HA ILE A 22 0.657 7.301 -6.718 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.054 6.976 -4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.143 7.209 -7.034 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.382 5.691 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.177 9.032 -5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.478 9.320 -4.575 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.950 9.235 -6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.802 5.637 -6.084 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.844 5.518 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.617 7.059 -5.030 1.00 0.00 H new ATOM 334 N SER A 23 2.591 7.123 -4.372 1.00 0.00 N ATOM 335 CA SER A 23 3.644 7.765 -3.604 1.00 0.00 C ATOM 336 C SER A 23 4.559 8.563 -4.535 1.00 0.00 C ATOM 337 O SER A 23 5.254 9.477 -4.094 1.00 0.00 O ATOM 338 CB SER A 23 4.456 6.735 -2.817 1.00 0.00 C ATOM 339 OG SER A 23 3.822 6.377 -1.592 1.00 0.00 O ATOM 0 H SER A 23 2.691 6.113 -4.471 1.00 0.00 H new ATOM 0 HA SER A 23 3.181 8.446 -2.890 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.597 5.842 -3.426 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.447 7.138 -2.608 1.00 0.00 H new ATOM 0 HG SER A 23 4.371 5.716 -1.120 1.00 0.00 H new ATOM 345 N HIS A 24 4.529 8.188 -5.806 1.00 0.00 N ATOM 346 CA HIS A 24 5.347 8.858 -6.803 1.00 0.00 C ATOM 347 C HIS A 24 4.894 10.313 -6.945 1.00 0.00 C ATOM 348 O HIS A 24 5.700 11.190 -7.248 1.00 0.00 O ATOM 349 CB HIS A 24 5.319 8.096 -8.129 1.00 0.00 C ATOM 350 CG HIS A 24 3.967 8.082 -8.801 1.00 0.00 C ATOM 351 ND1 HIS A 24 3.814 8.075 -10.177 1.00 0.00 N ATOM 352 CD2 HIS A 24 2.709 8.071 -8.273 1.00 0.00 C ATOM 353 CE1 HIS A 24 2.518 8.062 -10.453 1.00 0.00 C ATOM 354 NE2 HIS A 24 1.835 8.061 -9.272 1.00 0.00 N ATOM 0 H HIS A 24 3.951 7.429 -6.168 1.00 0.00 H new ATOM 0 HA HIS A 24 6.387 8.868 -6.478 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.046 8.542 -8.808 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.636 7.068 -7.952 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.466 8.071 -7.221 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.079 8.054 -11.440 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.820 8.054 -9.173 1.00 0.00 H new ATOM 362 N LYS A 25 3.605 10.522 -6.719 1.00 0.00 N ATOM 363 CA LYS A 25 3.035 11.855 -6.819 1.00 0.00 C ATOM 364 C LYS A 25 3.644 12.748 -5.735 1.00 0.00 C ATOM 365 O LYS A 25 3.541 13.972 -5.804 1.00 0.00 O ATOM 366 CB LYS A 25 1.507 11.789 -6.774 1.00 0.00 C ATOM 367 CG LYS A 25 0.885 12.998 -7.475 1.00 0.00 C ATOM 368 CD LYS A 25 -0.397 12.606 -8.212 1.00 0.00 C ATOM 369 CE LYS A 25 -1.350 13.797 -8.327 1.00 0.00 C ATOM 370 NZ LYS A 25 -1.925 13.871 -9.689 1.00 0.00 N ATOM 0 H LYS A 25 2.940 9.791 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 25 3.284 12.305 -7.780 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.165 10.871 -7.252 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.171 11.753 -5.738 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.664 13.774 -6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.600 13.421 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.150 12.236 -9.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.890 11.791 -7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.150 13.702 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.817 14.720 -8.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.570 14.685 -9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.159 13.983 -10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.451 12.997 -9.892 1.00 0.00 H new ATOM 383 N ARG A 26 4.265 12.100 -4.760 1.00 0.00 N ATOM 384 CA ARG A 26 4.890 12.820 -3.664 1.00 0.00 C ATOM 385 C ARG A 26 6.055 13.667 -4.181 1.00 0.00 C ATOM 386 O ARG A 26 6.560 14.534 -3.469 1.00 0.00 O ATOM 387 CB ARG A 26 5.406 11.854 -2.595 1.00 0.00 C ATOM 388 CG ARG A 26 6.763 11.270 -2.993 1.00 0.00 C ATOM 389 CD ARG A 26 7.046 9.973 -2.230 1.00 0.00 C ATOM 390 NE ARG A 26 8.184 10.168 -1.305 1.00 0.00 N ATOM 391 CZ ARG A 26 9.480 10.099 -1.676 1.00 0.00 C ATOM 392 NH1 ARG A 26 9.813 9.839 -2.958 1.00 0.00 N ATOM 393 NH2 ARG A 26 10.417 10.290 -0.766 1.00 0.00 N ATOM 0 H ARG A 26 4.348 11.085 -4.707 1.00 0.00 H new ATOM 0 HA ARG A 26 4.135 13.468 -3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.496 12.375 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.687 11.047 -2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.779 11.076 -4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.550 11.996 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.161 9.669 -1.671 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.271 9.170 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 26 7.976 10.367 -0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.083 9.693 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.795 9.789 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.157 10.486 0.201 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.401 10.241 -1.029 1.00 0.00 H new ATOM 406 N HIS A 27 6.447 13.386 -5.415 1.00 0.00 N ATOM 407 CA HIS A 27 7.542 14.111 -6.035 1.00 0.00 C ATOM 408 C HIS A 27 7.068 15.507 -6.445 1.00 0.00 C ATOM 409 O HIS A 27 7.880 16.377 -6.757 1.00 0.00 O ATOM 410 CB HIS A 27 8.127 13.317 -7.205 1.00 0.00 C ATOM 411 CG HIS A 27 9.540 12.836 -6.976 1.00 0.00 C ATOM 412 ND1 HIS A 27 10.143 11.875 -7.768 1.00 0.00 N ATOM 413 CD2 HIS A 27 10.462 13.195 -6.037 1.00 0.00 C ATOM 414 CE1 HIS A 27 11.372 11.672 -7.317 1.00 0.00 C ATOM 415 NE2 HIS A 27 11.568 12.490 -6.244 1.00 0.00 N ATOM 0 H HIS A 27 6.026 12.666 -6.002 1.00 0.00 H new ATOM 0 HA HIS A 27 8.351 14.237 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.488 12.456 -7.402 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.107 13.940 -8.099 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.317 13.928 -5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.092 10.980 -7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 27 12.423 12.550 -5.691 1.00 0.00 H new ATOM 423 N LYS A 28 5.754 15.677 -6.430 1.00 0.00 N ATOM 424 CA LYS A 28 5.161 16.953 -6.797 1.00 0.00 C ATOM 425 C LYS A 28 5.209 17.896 -5.594 1.00 0.00 C ATOM 426 O LYS A 28 5.207 19.116 -5.757 1.00 0.00 O ATOM 427 CB LYS A 28 3.753 16.746 -7.360 1.00 0.00 C ATOM 428 CG LYS A 28 3.125 18.080 -7.768 1.00 0.00 C ATOM 429 CD LYS A 28 1.693 18.196 -7.241 1.00 0.00 C ATOM 430 CE LYS A 28 1.025 19.477 -7.746 1.00 0.00 C ATOM 431 NZ LYS A 28 1.395 20.626 -6.888 1.00 0.00 N ATOM 0 H LYS A 28 5.084 14.954 -6.170 1.00 0.00 H new ATOM 0 HA LYS A 28 5.733 17.425 -7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.796 16.081 -8.223 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.127 16.258 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.726 18.903 -7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.125 18.169 -8.854 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.113 17.330 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.701 18.191 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.328 19.671 -8.775 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.058 19.352 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.934 21.488 -7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.084 20.445 -5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.427 20.754 -6.905 1.00 0.00 H new ATOM 444 N THR A 29 5.252 17.297 -4.413 1.00 0.00 N ATOM 445 CA THR A 29 5.301 18.070 -3.183 1.00 0.00 C ATOM 446 C THR A 29 6.697 18.661 -2.981 1.00 0.00 C ATOM 447 O THR A 29 6.851 19.683 -2.313 1.00 0.00 O ATOM 448 CB THR A 29 4.853 17.162 -2.037 1.00 0.00 C ATOM 449 OG1 THR A 29 4.365 18.066 -1.049 1.00 0.00 O ATOM 450 CG2 THR A 29 6.029 16.461 -1.351 1.00 0.00 C ATOM 0 H THR A 29 5.254 16.286 -4.281 1.00 0.00 H new ATOM 0 HA THR A 29 4.624 18.923 -3.224 1.00 0.00 H new ATOM 0 HB THR A 29 4.156 16.415 -2.417 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.052 17.561 -0.270 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.656 15.829 -0.545 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.560 15.847 -2.078 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.709 17.208 -0.941 1.00 0.00 H new ATOM 458 N ASP A 30 7.678 17.996 -3.571 1.00 0.00 N ATOM 459 CA ASP A 30 9.057 18.443 -3.464 1.00 0.00 C ATOM 460 C ASP A 30 9.265 19.663 -4.365 1.00 0.00 C ATOM 461 O ASP A 30 10.196 20.439 -4.159 1.00 0.00 O ATOM 462 CB ASP A 30 10.028 17.351 -3.917 1.00 0.00 C ATOM 463 CG ASP A 30 11.509 17.713 -3.802 1.00 0.00 C ATOM 464 OD1 ASP A 30 12.172 17.383 -2.807 1.00 0.00 O ATOM 465 OD2 ASP A 30 11.989 18.373 -4.802 1.00 0.00 O ATOM 0 H ASP A 30 7.546 17.150 -4.125 1.00 0.00 H new ATOM 0 HA ASP A 30 9.251 18.687 -2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.842 16.453 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.810 17.101 -4.955 1.00 0.00 H new ATOM 471 N SER A 31 8.380 19.793 -5.342 1.00 0.00 N ATOM 472 CA SER A 31 8.455 20.906 -6.274 1.00 0.00 C ATOM 473 C SER A 31 8.407 22.232 -5.512 1.00 0.00 C ATOM 474 O SER A 31 8.854 23.260 -6.019 1.00 0.00 O ATOM 475 CB SER A 31 7.320 20.842 -7.300 1.00 0.00 C ATOM 476 OG SER A 31 7.491 19.766 -8.218 1.00 0.00 O ATOM 0 H SER A 31 7.608 19.147 -5.509 1.00 0.00 H new ATOM 0 HA SER A 31 9.400 20.838 -6.812 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.368 20.728 -6.781 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.274 21.783 -7.849 1.00 0.00 H new ATOM 0 HG SER A 31 6.746 19.758 -8.855 1.00 0.00 H new ATOM 482 N PHE A 32 7.862 22.165 -4.306 1.00 0.00 N ATOM 483 CA PHE A 32 7.751 23.347 -3.470 1.00 0.00 C ATOM 484 C PHE A 32 9.114 24.014 -3.278 1.00 0.00 C ATOM 485 O PHE A 32 9.190 25.197 -2.948 1.00 0.00 O ATOM 486 CB PHE A 32 7.229 22.884 -2.108 1.00 0.00 C ATOM 487 CG PHE A 32 6.203 23.830 -1.480 1.00 0.00 C ATOM 488 CD1 PHE A 32 6.616 24.972 -0.869 1.00 0.00 C ATOM 489 CD2 PHE A 32 4.878 23.528 -1.534 1.00 0.00 C ATOM 490 CE1 PHE A 32 5.664 25.850 -0.286 1.00 0.00 C ATOM 491 CE2 PHE A 32 3.926 24.406 -0.952 1.00 0.00 C ATOM 492 CZ PHE A 32 4.339 25.548 -0.340 1.00 0.00 C ATOM 0 H PHE A 32 7.493 21.311 -3.889 1.00 0.00 H new ATOM 0 HA PHE A 32 7.084 24.071 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.778 21.898 -2.219 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.072 22.774 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.668 25.212 -0.827 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.550 22.621 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.992 26.757 0.200 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.874 24.167 -0.995 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.615 26.215 0.103 1.00 0.00 H new ATOM 502 N VAL A 33 10.158 23.228 -3.496 1.00 0.00 N ATOM 503 CA VAL A 33 11.515 23.728 -3.351 1.00 0.00 C ATOM 504 C VAL A 33 11.725 24.903 -4.309 1.00 0.00 C ATOM 505 O VAL A 33 12.606 25.733 -4.094 1.00 0.00 O ATOM 506 CB VAL A 33 12.517 22.592 -3.571 1.00 0.00 C ATOM 507 CG1 VAL A 33 12.772 22.366 -5.062 1.00 0.00 C ATOM 508 CG2 VAL A 33 13.825 22.865 -2.826 1.00 0.00 C ATOM 0 H VAL A 33 10.092 22.248 -3.772 1.00 0.00 H new ATOM 0 HA VAL A 33 11.680 24.099 -2.339 1.00 0.00 H new ATOM 0 HB VAL A 33 12.083 21.679 -3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 33 13.487 21.554 -5.190 1.00 0.00 H new ATOM 0 HG12 VAL A 33 11.836 22.106 -5.556 1.00 0.00 H new ATOM 0 HG13 VAL A 33 13.175 23.277 -5.504 1.00 0.00 H new ATOM 0 HG21 VAL A 33 14.520 22.043 -2.998 1.00 0.00 H new ATOM 0 HG22 VAL A 33 14.264 23.794 -3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 33 13.624 22.952 -1.758 1.00 0.00 H new ATOM 518 N GLY A 34 10.899 24.936 -5.345 1.00 0.00 N ATOM 519 CA GLY A 34 10.983 25.996 -6.335 1.00 0.00 C ATOM 520 C GLY A 34 10.585 27.344 -5.731 1.00 0.00 C ATOM 521 O GLY A 34 10.872 28.394 -6.304 1.00 0.00 O ATOM 0 H GLY A 34 10.169 24.246 -5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.999 26.054 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.331 25.764 -7.177 1.00 0.00 H new ATOM 525 N LEU A 35 9.929 27.270 -4.582 1.00 0.00 N ATOM 526 CA LEU A 35 9.489 28.472 -3.894 1.00 0.00 C ATOM 527 C LEU A 35 10.687 29.132 -3.210 1.00 0.00 C ATOM 528 O LEU A 35 10.659 30.327 -2.920 1.00 0.00 O ATOM 529 CB LEU A 35 8.336 28.151 -2.940 1.00 0.00 C ATOM 530 CG LEU A 35 7.084 29.018 -3.083 1.00 0.00 C ATOM 531 CD1 LEU A 35 5.826 28.231 -2.712 1.00 0.00 C ATOM 532 CD2 LEU A 35 7.215 30.308 -2.270 1.00 0.00 C ATOM 0 H LEU A 35 9.692 26.397 -4.111 1.00 0.00 H new ATOM 0 HA LEU A 35 9.092 29.195 -4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.050 27.109 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.701 28.242 -1.917 1.00 0.00 H new ATOM 0 HG LEU A 35 6.985 29.306 -4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.951 28.871 -2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.730 27.368 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.900 27.893 -1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.312 30.906 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.351 30.062 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.075 30.876 -2.624 1.00 0.00 H new ATOM 544 N MET A 36 11.712 28.326 -2.975 1.00 0.00 N ATOM 545 CA MET A 36 12.918 28.817 -2.331 1.00 0.00 C ATOM 546 C MET A 36 13.881 29.418 -3.358 1.00 0.00 C ATOM 547 O MET A 36 15.089 29.464 -3.128 1.00 0.00 O ATOM 548 CB MET A 36 13.608 27.667 -1.594 1.00 0.00 C ATOM 549 CG MET A 36 13.213 27.646 -0.117 1.00 0.00 C ATOM 550 SD MET A 36 14.400 28.568 0.846 1.00 0.00 S ATOM 551 CE MET A 36 15.866 27.598 0.542 1.00 0.00 C ATOM 0 H MET A 36 11.732 27.336 -3.219 1.00 0.00 H new ATOM 0 HA MET A 36 12.638 29.597 -1.623 1.00 0.00 H new ATOM 0 HB2 MET A 36 13.339 26.719 -2.059 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.689 27.770 -1.683 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.219 28.075 0.008 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.163 26.617 0.240 1.00 0.00 H new ATOM 0 HE1 MET A 36 16.471 27.560 1.448 1.00 0.00 H new ATOM 0 HE2 MET A 36 15.580 26.587 0.254 1.00 0.00 H new ATOM 0 HE3 MET A 36 16.444 28.054 -0.262 1.00 0.00 H new TER 561 MET A 36